1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid

C13H11Cl2N3O3 — CID 19482906

IUPAC1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O3/c14-10-2-1-9(5-11(10)15)17-12(19)3-4-18-7-8(6-16-18)13(20)21/h1-2,5-7H,3-4H2,(H,17,19)(H,20,21)
InChIKeyATHMSOYCJGFGFW-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.92
Rot. Bonds5

About 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19482906) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19482906
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O3/c14-10-2-1-9(5-11(10)15)17-12(19)3-4-18-7-8(6-16-18)13(20)21/h1-2,5-7H,3-4H2,(H,17,19)(H,20,21)
InChIKeyATHMSOYCJGFGFW-UHFFFAOYSA-N
XLogP2.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483030
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916
3-(4-bromopyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561665
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483193
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009
1-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483026

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19482906) is 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is ATHMSOYCJGFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c14-10-2-1-9(5-11(10)15)17-12(19)3-4-18-7-8(6-16-18)13(20)21/h1-2,5-7H,3-4H2,(H,17,19)(H,20,21).
What are the key properties of 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19482906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).